Gaussian 09 GINC-KIMIK2123 CBGUSER 000066329 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 76.05290000000001 0 1 AuxInfo=1/0/N:6,5,4,3,2,1/CRV:1.3,4.3/rA:16OCC3CCC3HHHHHHHHHH/rB:s1;s2;s2;s3;s3;s2;s4;s4;s4;s5;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17044.inp" -scrdir="/scratch/" chk=000066329.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066329 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 2 16 3 4 7 5 6 8 9 10 11 12 13 14 15 1.4262 0.9724 1.5121 1.5248 1.0967 1.5036 1.3428 1.0955 1.0959 1.0947 1.0943 1.0955 1.0946 1.0849 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 1 1 1 3 3 4 2 2 5 2 2 2 8 8 9 3 3 3 11 11 12 3 3 14 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 16 3 4 7 4 7 7 5 6 6 8 9 10 9 10 10 11 12 13 12 13 13 14 15 15 107.596 109.0277 109.3031 106.8872 112.7467 110.2074 108.4961 118.099 121.0277 120.8723 111.6239 110.0626 111.5976 106.1055 108.9647 108.2842 110.7352 111.9754 110.5824 107.4017 108.6575 107.3387 121.4511 121.418 117.1309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 16 16 16 1 1 4 4 7 7 1 1 1 3 3 3 7 7 7 2 2 2 6 6 6 2 2 5 5 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 3 4 7 5 6 5 6 5 6 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 14 15 14 15 179.1517 -57.1953 60.038 62.6472 -116.9897 -58.9371 121.426 179.6716 0.0347 -54.4551 63.0907 -176.6579 66.973 -175.4811 -55.2297 -170.669 -53.1232 67.1282 65.0272 -175.1314 -55.4738 -115.3353 4.5061 124.1637 -0.1966 179.8591 -179.8235 0.2323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 78 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 7906 LenC2= 1584 LenP2D= 6068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 2.05D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00361 0.00459 0.00950 0.01287 0.02889 0.02930 0.05331 0.05598 0.05717 0.05798 0.07119 0.07307 0.08240 0.15786 0.15958 0.16000 0.16002 0.16004 0.16028 0.16044 0.16417 0.17199 0.18044 0.21127 0.24941 0.25405 0.30038 0.31729 0.32629 0.34019 0.34166 0.34196 0.34268 0.34289 0.34332 0.34803 0.35420 0.35573 0.40097 0.53209 0.57995 RFO step: Lambda=-7.19853266D-08. 1 2 3 0.00148625 0.00000125 0.00000000 0.00000104 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.80348 1.87275 2.88342 2.92174 2.10000 2.86375 2.56691 2.08659 2.09311 2.08734 2.09279 2.08459 2.08718 2.07313 2.07114 1.89657 1.86161 1.92790 1.90865 1.96920 1.89565 1.89982 2.03868 2.09763 2.14680 1.93344 1.93364 1.93261 1.88621 1.89469 1.88160 1.94771 1.94215 1.91632 1.88725 1.86375 1.90448 2.12597 2.12183 2.03537 -3.02207 -0.87622 1.21427 0.88518 -2.27015 -1.23465 1.89321 2.94061 -0.21472 -0.98534 1.10784 -3.08849 1.09649 -3.09352 -1.00667 -3.08115 -0.98797 1.09888 1.07038 -3.10296 -0.99264 -2.05706 0.05279 2.16311 0.04545 -3.10350 -3.11076 0.02347 0.00003 0.00004 0.00004 -0.00002 0.00000 -0.00002 -0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00005 -0.00004 -0.00001 0.00001 0.00007 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00005 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00047 0.00008 0.00007 0.00016 0.00010 0.00003 -0.00001 0.00004 0.00000 0.00002 -0.00001 0.00001 0.00010 0.00002 0.00003 0.00008 -0.00026 0.00010 0.00026 0.00011 -0.00005 -0.00015 -0.00009 0.00003 0.00007 0.00002 -0.00012 -0.00014 0.00017 0.00005 0.00001 0.00007 0.00002 -0.00011 0.00010 -0.00006 -0.00004 -0.00006 0.00003 0.00003 0.00096 0.00099 0.00103 0.00141 0.00178 0.00139 0.00176 0.00154 0.00191 0.00044 0.00060 0.00045 0.00026 0.00041 0.00027 0.00016 0.00032 0.00017 -0.00113 -0.00093 -0.00103 -0.00151 -0.00131 -0.00141 -0.00020 -0.00008 0.00019 0.00032 0.00031 0.00001 0.00013 -0.00013 -0.00004 -0.00007 -0.00005 -0.00006 -0.00003 0.00003 0.00002 0.00000 -0.00004 -0.00002 0.00001 -0.00017 0.00005 -0.00002 -0.00020 0.00026 -0.00004 -0.00006 0.00002 -0.00007 0.00005 0.00004 -0.00008 -0.00007 0.00013 0.00000 -0.00002 0.00011 0.00005 -0.00027 0.00002 0.00005 0.00004 -0.00007 0.00006 0.00001 0.00122 0.00155 0.00134 0.00107 0.00066 0.00090 0.00049 0.00085 0.00043 -0.00011 0.00003 -0.00009 0.00011 0.00025 0.00013 0.00018 0.00032 0.00020 -0.00103 -0.00089 -0.00099 -0.00060 -0.00046 -0.00056 -0.00039 0.00034 -0.00083 -0.00010 -0.00016 0.00009 0.00020 0.00003 0.00006 -0.00005 -0.00007 -0.00002 -0.00003 0.00005 0.00002 0.00000 0.00005 0.00000 0.00004 -0.00008 -0.00021 0.00008 0.00006 0.00037 -0.00009 -0.00021 -0.00007 -0.00004 0.00012 0.00007 -0.00019 -0.00021 0.00030 0.00006 0.00000 0.00018 0.00007 -0.00038 0.00013 -0.00001 0.00001 -0.00013 0.00009 0.00004 0.00218 0.00255 0.00237 0.00248 0.00244 0.00229 0.00225 0.00239 0.00234 0.00033 0.00062 0.00036 0.00037 0.00066 0.00040 0.00035 0.00064 0.00037 -0.00216 -0.00182 -0.00202 -0.00211 -0.00177 -0.00197 -0.00059 0.00026 -0.00064 0.00022 2.80332 1.87284 2.88362 2.92178 2.10006 2.86371 2.56684 2.08657 2.09308 2.08739 2.09280 2.08460 2.08723 2.07313 2.07117 1.89649 1.86140 1.92798 1.90871 1.96957 1.89555 1.89961 2.03860 2.09758 2.14691 1.93351 1.93345 1.93239 1.88651 1.89475 1.88159 1.94789 1.94222 1.91594 1.88737 1.86374 1.90448 2.12585 2.12191 2.03541 -3.01990 -0.87368 1.21664 0.88765 -2.26772 -1.23236 1.89546 2.94299 -0.21238 -0.98501 1.10846 -3.08814 1.09686 -3.09285 -1.00627 -3.08080 -0.98733 1.09925 1.06822 -3.10478 -0.99465 -2.05917 0.05101 2.16114 0.04486 -3.10324 -3.11140 0.02369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000020 0.004382 0.001486 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.070622e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 2 16 3 4 7 5 6 8 9 10 11 12 13 14 15 1.4835 0.991 1.5258 1.5461 1.1113 1.5154 1.3583 1.1042 1.1076 1.1046 1.1075 1.1031 1.1045 1.0971 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 1 1 1 3 3 4 2 2 5 2 2 2 8 8 9 3 3 3 11 11 12 3 3 14 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 16 3 4 7 4 7 7 5 6 6 8 9 10 9 10 10 11 12 13 12 13 13 14 15 15 108.6654 106.6622 110.4604 109.3577 112.8266 108.6126 108.8515 116.8075 120.1851 123.0024 110.7782 110.7895 110.7301 108.0719 108.5577 107.8077 111.5955 111.2769 109.7969 108.1313 106.7853 109.1185 121.8092 121.5717 116.6178 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 16 16 16 1 1 4 4 7 7 1 1 1 3 3 3 7 7 7 2 2 2 6 6 6 2 2 5 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 3 4 7 5 6 5 6 5 6 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 14 15 14 -173.1521 -50.2039 69.5725 50.7169 -130.0701 -70.7403 108.4727 168.4843 -12.3027 -56.456 63.4745 -176.9577 62.8241 -177.2455 -57.6777 -176.5369 -56.6065 62.9613 61.3282 -177.7868 -56.8739 -117.8606 3.0244 123.9373 2.6042 -177.8176 -178.2334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.05290000000001 AuxInfo=1/0/N:6,5,4,3,2,1/CRV:1.3,4.3/rA:16OCC3CCC3HHHHHHHHHH/rB:s1;s2;s2;s3;s3;s2;s4;s4;s4;s5;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 1.426164 0.000000 2.393038 1.512123 0.000000 2.407649 1.524828 2.528769 0.000000 3.023991 2.586342 1.503622 3.115700 0.000000 3.416866 2.486568 1.342838 3.576977 2.477140 0.000000 2.036048 1.096735 2.152912 2.142192 3.507785 2.585981 0.000000 2.648592 2.180944 2.861310 1.095540 2.889703 4.094748 3.064609 0.000000 2.691569 2.161604 3.470411 1.095880 4.141961 4.442499 2.431675 1.751360 0.000000 3.367344 2.179947 2.770205 1.094659 3.396097 3.552755 2.544316 1.782684 1.775371 0.000000 3.502552 2.907047 2.150219 2.865094 1.094286 3.168943 3.879320 2.413402 3.915245 2.980494 0.000000 3.975944 3.522312 2.166545 4.132863 1.095533 2.607599 4.313573 3.937789 5.184401 4.260336 1.764856 0.000000 2.721986 2.836071 2.148573 3.437390 1.094636 3.216919 3.828802 3.037384 4.319262 3.998048 1.778228 1.764426 0.000000 3.684440 2.713721 2.121454 3.845539 3.477933 1.084919 2.346954 4.586897 4.522299 3.770294 4.105787 3.691368 4.141389 0.000000 4.320251 3.487139 2.121144 4.479677 2.704653 1.084953 3.670315 4.857668 5.419963 4.366885 3.415340 2.370619 3.500153 1.851414 0.000000 0.972445 1.953997 3.232722 2.536111 3.912429 4.206066 2.268326 2.848164 2.398498 3.558663 4.247516 4.907071 3.603115 4.309490 5.175858 0.000000 4.7070375 2.5629923 2.4754530 -9.87701 -0.94279 -0.73343 -0.66677 -0.61562 -0.57166 -0.47160 -0.46006 -0.41477 -0.39925 -0.36955 -0.36154 -0.34516 -0.33123 -0.31163 -0.30441 -0.26809 -0.21749 -0.21284 -0.01558 0.05391 0.10591 0.11578 0.12443 0.13581 0.14978 0.15252 0.16258 0.17424 0.17836 0.19803 0.20125 0.20738 0.25208 0.25788 0.26880 0.28197 0.30223 0.32041 0.35134 0.36734 0.38037 0.41891 0.42482 0.44120 0.48059 0.49585 0.56199 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-0.01240 -0.63387 0.06419 0.25774 -0.30262 -0.14362 -0.39247 -0.53966 -0.45730 -1.03485 -0.72296 -0.36057 1.37004 0.78878 -0.16344 1.19363 -0.87970 -0.04254 -0.45873 0.33784 0.82251 -0.07841 -0.42223 -1.08178 -0.87096 1.39513 2.36885 0.76276 0.34033 0.00243 -1.32616 0.03436 0.63349 0.55646 -0.22966 -0.49641 -0.25356 -0.03576 -0.24872 0.16588 0.14596 3.37361 0.96936 1.87166 0.21289 -0.04964 0.08536 -0.00654 -0.07707 0.06501 -0.01141 0.00027 0.00007 0.00007 -0.00024 0.00006 -0.00004 0.13660 -0.06533 -0.05335 0.01135 -0.12104 0.06242 -0.18026 -0.04082 -0.05693 -0.04613 -0.03834 -0.00680 0.05706 0.02103 0.03177 0.13331 -0.01984 -0.00094 -0.05758 0.12340 0.03211 0.00852 0.00412 0.03856 0.06458 0.01893 -0.00504 -0.07082 -0.02146 0.04927 0.00273 -0.04066 0.02367 0.04802 -0.00985 0.05099 0.03991 -0.02266 -0.04153 0.00801 -0.03856 0.01738 0.08873 0.05712 -0.08463 -0.00514 0.03196 0.12250 0.34163 -0.08119 -0.18130 -0.10262 -0.17653 0.20662 -0.84302 0.05505 0.81915 -0.03790 -0.02308 -0.11014 -0.00022 0.17605 -0.50017 -0.18765 0.07405 0.05365 -0.15822 0.61234 -0.00059 0.01045 0.00628 0.00509 -0.00158 -0.02516 0.00077 0.00015 0.00170 -0.00029 0.00063 0.00058 0.00825 -0.02332 -0.01290 0.00304 -0.06073 0.03912 -0.11417 -0.04348 -0.02673 -0.03810 -0.04146 -0.00934 0.04027 0.03353 -0.00967 0.09994 -0.02270 0.01076 -0.21775 1.16483 0.19133 0.07002 0.19085 0.51034 0.76543 0.34040 -0.01788 -0.64273 -0.19163 -0.05859 -0.12625 -0.15106 0.16977 0.48968 0.01618 0.61593 0.16060 -0.09749 0.05640 0.17163 0.25680 -0.22458 0.49696 -0.27967 -0.13784 0.21388 0.51225 0.25760 0.00512 0.27794 0.43580 -0.22740 -0.69513 -0.35924 1.74505 -0.48593 -0.58366 0.54013 -0.55038 -0.09402 0.16988 0.22297 -0.16789 -0.18070 -0.11344 -0.00518 0.43965 -0.06071 -0.06371 0.03821 0.01127 -0.01062 -0.03415 -0.03422 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13229 0.85952 0.94234 0.90669 1.03834 1.33259 1.09443 0.25142 0.51652 0.36114 1.17438 0.81407 0.74555 0.59100 0.88473 0.94304 0.75086 0.12182 0.17168 0.02820 1.17446 0.81406 0.76666 0.29978 0.90640 0.89811 0.75618 -0.18581 -0.20088 0.16408 1.17422 0.81431 0.72941 0.67290 0.90212 0.91592 0.91294 0.20731 0.19014 0.21887 1.17416 0.81430 0.72483 0.72637 0.93298 0.88511 0.93251 0.24475 0.16071 0.23216 1.17440 0.81419 0.74993 0.61957 0.93703 0.92188 0.77975 0.22538 0.25401 0.29484 0.52519 0.26840 0.51207 0.24630 0.51569 0.27655 0.51205 0.25497 0.51415 0.26023 0.51384 0.26218 0.50958 0.23330 0.51924 0.25421 0.51865 0.25460 0.49985 0.15835 -1.2414 -0.1031 1.4809 1.9351 -32.2825 -36.5789 -42.0668 2.3576 -0.2654 -0.7390 4.6936 0.3972 -5.0908 2.3576 -0.2654 -0.7390 -8.8934 -6.7237 -2.1388 -0.5936 -5.9077 -6.7870 -1.0456 0.3343 -0.3908 -2.4985 -393.5282 -211.4650 -179.9107 15.1495 24.4045 -3.1463 0.5574 6.5339 1.0124 -109.4988 -106.9851 -66.2883 3.1776 5.6184 3.1897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.05290000000001 AuxInfo=1/0/N:6,5,4,3,2,1/CRV:1.3,4.3/rA:16OCC3CCC3HHHHHHHHHH/rB:s1;s2;s2;s3;s3;s2;s4;s4;s4;s5;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 1.483540 0.000000 2.413956 1.525841 0.000000 2.488971 1.546121 2.559122 0.000000 2.890777 2.590447 1.515434 3.237232 0.000000 3.533555 2.501503 1.358349 3.515404 2.526670 0.000000 2.128082 1.111273 2.155341 2.176178 3.507719 2.577391 0.000000 2.728714 2.195666 2.849054 1.104177 2.971642 3.998792 3.100797 0.000000 2.785615 2.198406 3.516564 1.107624 4.239120 4.421072 2.502365 1.790201 0.000000 3.449253 2.195355 2.808463 1.104574 3.611939 3.419261 2.541232 1.793214 1.787522 0.000000 3.278265 2.896132 2.181371 2.977602 1.107454 3.247367 3.922941 2.398809 3.986828 3.295501 0.000000 3.895153 3.533997 2.174086 4.216771 1.103119 2.658528 4.315761 3.968679 5.261575 4.415273 1.789881 0.000000 2.532570 2.834095 2.156434 3.630790 1.104487 3.257775 3.773279 3.294923 4.467707 4.264399 1.775617 1.798571 0.000000 3.864289 2.731756 2.149317 3.732939 3.532943 1.097054 2.339185 4.460623 4.457370 3.529122 4.191351 3.753197 4.177948 0.000000 4.432399 3.515611 2.145982 4.438682 2.778244 1.095999 3.671845 4.770246 5.413868 4.261364 3.522663 2.448739 3.575189 1.866053 0.000000 0.991017 2.030778 3.279206 2.592285 3.785579 4.360338 2.449166 2.877379 2.474517 3.632402 4.001157 4.830357 3.415694 4.545582 5.322646 0.000000 4.4910330 2.6152923 2.3824780 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 80 80 80 80 80 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 7906 LenC2= 1581 LenP2D= 6051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 2.22D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 80 80 80 80 80 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -271.165863769585 -271.222172338392 -0.056308568807 -271.349371508176 -0.127199169784 -271.354631833121 -0.005260324945 -271.356412191807 -0.001780358686 -271.356628868389 -0.000216676582 -271.356634544012 -0.000005675623 -271.356626787977 0.000007756035 -271.356626823348 -0.000000035370 -271.356626840107 -0.000000016759 -271.356626844437 -0.000000004330 -271.356626846444 -0.000000002007 -271.356626846476 -0.000000000032 -271.356626846478 -0.000000000002 -271.356626846 14 2.703288022262e+02 -1.121994304780e+03 3.356226498392e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6192348. IVT= 38902 IEndB= 38902 NGot= 4160749568 MDV= 4155460247 LenX= 4155460247 LenY= 4155453406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.88406940e-01 -4.05627011e-02 5.82629195e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.003612848 0.009556834 -0.034110443 0.006266378 -0.001223595 0.018405148 -0.000674762 0.004250997 -0.005035920 -0.003122971 0.003402321 0.006268783 0.000095689 0.001146492 -0.002318086 0.004198388 -0.008250919 0.003612450 0.006299062 -0.009388401 0.008506113 0.002526573 0.005593942 -0.002196057 -0.007206423 -0.003906308 0.002574034 0.001716729 0.000250680 0.006340707 -0.004020210 0.006981779 0.003586821 0.005396647 -0.001102507 0.000620738 -0.005421394 0.002663742 -0.004744773 -0.000603730 -0.008249459 0.001578145 0.007298661 0.001205761 0.000410943 -0.016361484 -0.002931359 -0.003498602 0.034110443 0.007636155 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -271.362195086215 -271.362224609630 -0.000029523415 -271.362224498579 0.000000111051 -271.362224866879 -0.000000368300 -271.362224882550 -0.000000015672 -271.362224884357 -0.000000001807 -271.362224884480 -0.000000000123 -271.362224884487 -0.000000000008 -271.362224884486 0.000000000002 -271.362224884 9 2.699433770292e+02 -1.115813631110e+03 3.328038856132e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6192348. IVT= 38902 IEndB= 38902 NGot= 4160749568 MDV= 4155460247 LenX= 4155460247 LenY= 4155453406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.754230 -9.953016 -9.908792 -9.892099 -9.883185 -9.879578 -0.920685 -0.728858 -0.663124 -0.612238 -0.567884 -0.466824 -0.448764 -0.410212 -0.394727 -0.365958 -0.357265 -0.342923 -0.329272 -0.314518 -0.299825 -0.270591 -0.218437 -0.211718 -0.019320 0.049609 0.098045 0.108567 0.115682 0.132216 0.139549 0.152430 0.157848 0.165383 0.176977 0.190850 0.194478 0.207412 0.249058 0.253059 0.260775 0.275562 0.294086 0.314097 0.345219 0.352397 0.378393 0.404569 0.413637 0.440284 0.475190 0.493946 0.554242 0.596584 0.648073 0.667769 0.686293 0.791772 0.875074 0.885108 0.914336 0.946737 0.974112 1.021091 1.048648 1.074338 1.090900 1.121931 1.158503 1.185429 1.205883 1.249922 1.341927 1.665828 22.384240 22.565204 22.614405 22.653967 22.707272 41.496044 29.118859 15.960673 15.957021 15.956497 15.955927 15.956099 2.514800 1.553597 1.482093 1.397278 1.503949 1.372105 1.464046 1.099035 1.209531 1.065854 1.093663 1.072125 1.217119 1.222054 1.522515 1.899080 1.763987 1.613780 1.415344 1.385960 1.306865 1.237820 1.221929 1.039229 1.388908 1.004700 1.320798 1.043421 1.090639 1.122142 1.051221 1.150001 1.163835 1.262527 1.440756 1.314466 1.281690 1.523092 1.498135 1.639196 2.335595 2.462589 1.648935 1.621475 2.146506 1.895103 2.354181 2.754363 2.333929 1.815945 2.552091 2.708894 2.919752 3.055161 3.127643 2.947167 2.683519 2.998653 2.705410 2.575957 2.602927 2.707215 2.599713 2.564353 2.715706 2.542106 2.993127 4.712532 57.408323 57.402680 57.378050 57.396862 57.396115 105.851897 2.699433770292D+02 PT326.600S 2017-05-30T23:45:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O C C C C C H H H H H H H H H H -0.435288 -0.225328 0.606965 -0.738135 -0.827875 -0.770971 0.206401 0.241639 0.207766 0.232978 0.225627 0.223981 0.257123 0.226556 0.226753 0.341806 0.00000 -9.87958 -0.92069 -0.72886 -0.66312 -0.61224 -0.56788 -0.46682 -0.44876 -0.41021 -0.39473 -0.36596 -0.35726 -0.34292 -0.32927 -0.31452 -0.29982 -0.27059 -0.21844 -0.21172 -0.01932 0.04961 0.09804 0.10857 0.11568 0.13222 0.13955 0.15243 0.15785 0.16538 0.17698 0.19085 0.19448 0.20741 0.24906 0.25306 0.26077 0.27556 0.29409 0.31410 0.34522 0.35240 0.37839 0.40457 0.41364 0.44028 0.47519 0.49395 0.55424 0.59658 0.64807 0.66777 0.68629 0.79177 0.87507 0.88511 0.91434 0.94674 0.97411 1.02109 1.04865 1.07434 1.09090 1.12193 1.15850 1.18543 1.20588 1.24992 1.34193 1.66583 22.38424 22.56520 22.61441 22.65397 22.70727 41.49604 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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0.20026 1.12619 -0.10655 -0.30512 0.41086 0.55386 0.62648 0.36197 0.05518 -0.50995 -0.11817 0.00607 -0.02623 0.13266 0.24736 0.23392 0.18368 0.49811 0.18230 0.11236 0.14303 0.23524 0.24155 -0.04747 0.43089 -0.32326 0.06423 -0.18832 0.45327 -0.34119 0.24379 0.17228 0.37061 -0.12811 -0.39299 -1.14184 1.32806 -0.52847 0.67128 0.41517 -0.45657 -0.32961 0.11739 -0.13500 0.13864 0.20406 0.00843 -0.05217 0.39510 0.01377 -0.05165 0.03023 0.00409 -0.01431 -0.02757 -0.04045 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13238 0.85946 0.94524 0.92664 1.01814 1.33066 1.07968 0.25735 0.53146 0.38415 1.17448 0.81407 0.74416 0.61529 0.87127 0.93039 0.73235 0.11868 0.16600 0.03101 1.17451 0.81407 0.76705 0.31876 0.89548 0.88307 0.76123 -0.17684 -0.16679 0.14626 1.17426 0.81435 0.72802 0.68267 0.89771 0.91440 0.89657 0.20524 0.20411 0.20233 1.17420 0.81433 0.72357 0.73145 0.92781 0.87593 0.92758 0.23938 0.15902 0.23593 1.17442 0.81424 0.74755 0.62699 0.92734 0.90667 0.78822 0.22688 0.25065 0.29169 0.51739 0.27783 0.50878 0.25783 0.51031 0.28136 0.50794 0.25709 0.50899 0.27459 0.51072 0.27036 0.50420 0.23140 0.51358 0.26699 0.51347 0.26330 0.49065 0.17005 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O C C C C C H H H H H H H H H H -0.465153 -0.197701 0.583198 -0.719665 -0.809194 -0.754650 0.204783 0.233396 0.208334 0.234971 0.216424 0.218919 0.264395 0.219430 0.223222 0.339292 0.00000 -5.30096948e-01 -2.10380624e-02 5.81363062e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3474 -0.0535 1.4777 2.0005 -32.2656 -37.0399 -41.8589 1.6759 0.0215 -1.0215 4.7892 0.0149 -4.8041 1.6759 0.0215 -1.0215 -10.2901 -7.5049 -2.4706 0.0188 -4.2669 -6.7867 -1.7583 -0.9266 0.4411 -2.2732 -388.9375 -200.6726 -205.7221 11.6276 28.1106 -2.7603 13.2394 5.3917 12.0984 -111.3147 -108.7745 -69.4892 4.5974 4.3681 2.0082 0 -271.3622249 2.071E-9 3.595E-5 3.5606429,0.0110894,-3.5717323,1.2459565,0.0159923,-0.7594294 C01 [X(C5H10O1)] -0.5300969 -0.0210381 0.5813631 @ 0.000062807 0.000007371 -0.000068722 -0.000042801 0.000013269 0.000121837 0.000087112 -0.000017551 -0.000069605 -0.000075897 0.000033526 -0.000036521 0.000005710 0.000014683 0.000053741 -0.000032426 -0.000000703 -0.000066591 -0.000002368 -0.000002805 0.000004754 0.000017754 -0.000010654 0.000004796 0.000023864 -0.000020175 0.000001544 0.000021936 -0.000013497 0.000009016 -0.000005818 0.000010133 -0.000000856 -0.000000980 -0.000001734 0.000000683 -0.000011658 -0.000027722 -0.000004901 -0.000011996 0.000009847 0.000012939 0.000007207 -0.000000898 0.000002016 -0.000042447 0.000006911 0.000035870 76.05290000000001 AuxInfo=1/0/N:6,5,4,3,2,1/CRV:1.3,4.3/rA:16OCC3CCC3HHHHHHHHHH/rB:s1;s2;s2;s3;s3;s2;s4;s4;s4;s5;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000066329 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 76.05290000000001 0 1 AuxInfo=1/0/N:6,5,4,3,2,1/CRV:1.3,4.3/rA:16OCC3CCC3HHHHHHHHHH/rB:s1;s2;s2;s3;s3;s2;s4;s4;s4;s5;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21759.inp" -scrdir="/scratch/" chk=000066329-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066329 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000057 0.013782 0.004986 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.421081e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 241.7041182592 80 184 80 24 24 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.05290000000001 AuxInfo=1/0/N:6,5,4,3,2,1/CRV:1.3,4.3/rA:16OCC3CCC3HHHHHHHHHH/rB:s1;s2;s2;s3;s3;s2;s4;s4;s4;s5;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 1.483540 0.000000 2.413956 1.525842 0.000000 2.488971 1.546121 2.559122 0.000000 2.890777 2.590447 1.515434 3.237232 0.000000 3.533555 2.501503 1.358350 3.515404 2.526670 0.000000 2.128082 1.111273 2.155341 2.176178 3.507720 2.577391 0.000000 2.728715 2.195667 2.849053 1.104177 2.971642 3.998793 3.100798 0.000000 2.785615 2.198406 3.516563 1.107624 4.239120 4.421072 2.502365 1.790201 0.000000 3.449254 2.195356 2.808463 1.104575 3.611939 3.419261 2.541233 1.793215 1.787522 0.000000 3.278266 2.896132 2.181370 2.977602 1.107455 3.247368 3.922941 2.398808 3.986827 3.295501 0.000000 3.895153 3.533998 2.174087 4.216772 1.103120 2.658529 4.315762 3.968680 5.261575 4.415273 1.789882 0.000000 2.532570 2.834096 2.156434 3.630790 1.104488 3.257776 3.773279 3.294924 4.467707 4.264400 1.775617 1.798572 0.000000 3.864289 2.731756 2.149317 3.732939 3.532943 1.097053 2.339185 4.460624 4.457370 3.529122 4.191351 3.753197 4.177948 0.000000 4.432399 3.515612 2.145983 4.438682 2.778244 1.095999 3.671845 4.770246 5.413868 4.261364 3.522663 2.448739 3.575189 1.866053 0.000000 0.991017 2.030778 3.279206 2.592284 3.785578 4.360339 2.449166 2.877379 2.474516 3.632402 4.001156 4.830358 3.415694 4.545582 5.322646 0.000000 C5H10O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.05290000000001 AuxInfo=1/0/N:6,5,4,3,2,1/CRV:1.3,4.3/rA:16OCC3CCC3HHHHHHHHHH/rB:s1;s2;s2;s3;s3;s2;s4;s4;s4;s5;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;;;;; 4.4910318 2.6152918 2.3824777 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 7906 LenC2= 1581 LenP2D= 6051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 2.22D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 80 80 80 80 80 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -271.181784536462 -271.231537445881 -0.049752909420 -271.352838086055 -0.121300640173 -271.359387763457 -0.006549677402 -271.361985509471 -0.002597746015 -271.362142505309 -0.000156995838 -271.362150155759 -0.000007650450 -271.362204258713 -0.000054102954 -271.362204345140 -0.000000086427 -271.362204349009 -0.000000003869 -271.362204360862 -0.000000011853 -271.362204363284 -0.000000002422 -271.362204363306 -0.000000000022 -271.362204363305 0.000000000001 -271.362204363 14 2.699434481194e+02 -1.115813807075e+03 3.328040363334e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6192324. IVT= 38878 IEndB= 38878 NGot= 939524096 MDV= 934234799 LenX= 934234799 LenY= 934227958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6186041. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 2.64D-15 1.96D-09 XBig12= 7.52D+01 4.69D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.64D-15 1.96D-09 XBig12= 1.15D+01 7.66D-01. 48 vectors produced by pass 2 Test12= 2.64D-15 1.96D-09 XBig12= 3.45D-02 2.50D-02. 48 vectors produced by pass 3 Test12= 2.64D-15 1.96D-09 XBig12= 4.20D-06 3.15D-04. 16 vectors produced by pass 4 Test12= 2.64D-15 1.96D-09 XBig12= 1.27D-10 1.87D-06. 2 vectors produced by pass 5 Test12= 2.64D-15 1.96D-09 XBig12= 3.22D-15 7.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 210 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.942 -6.804 58.820 -2.042 4.611 46.237 106.418 -22.020 100.368 -4.941 9.545 70.127 (Enter /mnt/data/applications/G09/g09/l716.exe) PT216.800S 2017-05-30T23:46:25.000+02:00 -18.75424 -9.95301 -9.90877 -9.89210 -9.88317 -9.87957 -0.92069 -0.72885 -0.66312 -0.61223 -0.56788 -0.46682 -0.44876 -0.41021 -0.39472 -0.36595 -0.35726 -0.34292 -0.32927 -0.31451 -0.29982 -0.27059 -0.21844 -0.21171 -0.01931 0.04961 0.09805 0.10858 0.11569 0.13222 0.13955 0.15245 0.15786 0.16539 0.17698 0.19086 0.19451 0.20741 0.24906 0.25308 0.26079 0.27557 0.29410 0.31411 0.34522 0.35242 0.37840 0.40458 0.41363 0.44026 0.47525 0.49390 0.55425 0.59657 0.64807 0.66779 0.68630 0.79177 0.87507 0.88510 0.91434 0.94674 0.97412 1.02112 1.04865 1.07434 1.09090 1.12195 1.15851 1.18545 1.20591 1.24993 1.34195 1.66581 22.38425 22.56521 22.61441 22.65397 22.70729 41.49603 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O C C C C C H H H H H H H H H H -0.465095 -0.197909 0.583371 -0.719562 -0.809216 -0.754653 0.204777 0.233383 0.208324 0.234953 0.216411 0.218914 0.264390 0.219391 0.223227 0.339295 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O C C C C C -0.125799 0.006868 0.583371 -0.042903 -0.109501 -0.312035 0.00000 -5.35986018e-01 -4.24776897e-01 3.89570382e-01 6.79424327e+01 -6.80395531e+00 5.88197142e+01 -2.04157903e+00 4.61099996e+00 4.62366787e+01 -15.9880 -12.8006 -0.0006 0.0001 0.0006 2.7423 54.9865 161.0953 223.4464 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.9275 161.0091 223.4363 237.4664 256.6558 269.3961 347.7263 428.6524 536.8673 546.4044 715.0443 746.7253 863.8962 942.2077 944.7752 986.2561 1024.4742 1039.4632 1064.3443 1086.3880 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